Relaxation of monovacancy in diamond silicon

63 atoms
0 10.8588 xlo xhi
0 10.8588 ylo yhi
0 10.8588 zlo zhi

1 atom types

Atoms

1 1 1.35735 1.35735 1.35735
2 1 0 2.7147 2.7147
3 1 1.35735 4.07204 4.07204
4 1 2.7147 0 2.7147
5 1 4.07204 1.35735 4.07204
6 1 2.7147 2.7147 0
7 1 4.07204 4.07204 1.35735
8 1 0 0 5.42939
9 1 1.35735 1.35735 6.78674
10 1 0 2.7147 8.14409
11 1 1.35735 4.07204 9.50144
12 1 2.7147 0 8.14409
13 1 4.07204 1.35735 9.50144
14 1 2.7147 2.7147 5.42939
15 1 4.07204 4.07204 6.78674
16 1 0 5.42939 0
17 1 1.35735 6.78674 1.35735
18 1 0 8.14409 2.7147
19 1 1.35735 9.50144 4.07204
20 1 2.7147 5.42939 2.7147
21 1 4.07204 6.78674 4.07204
22 1 2.7147 8.14409 0
23 1 4.07204 9.50144 1.35735
24 1 0 5.42939 5.42939
25 1 1.35735 6.78674 6.78674
26 1 0 8.14409 8.14409
27 1 1.35735 9.50144 9.50144
28 1 2.7147 5.42939 8.14409
29 1 4.07204 6.78674 9.50144
30 1 2.7147 8.14409 5.42939
31 1 4.07204 9.50144 6.78674
32 1 5.42939 0 0
33 1 6.78674 1.35735 1.35735
34 1 5.42939 2.7147 2.7147
35 1 6.78674 4.07204 4.07204
36 1 8.14409 0 2.7147
37 1 9.50144 1.35735 4.07204
38 1 8.14409 2.7147 0
39 1 9.50144 4.07204 1.35735
40 1 5.42939 0 5.42939
41 1 6.78674 1.35735 6.78674
42 1 5.42939 2.7147 8.14409
43 1 6.78674 4.07204 9.50144
44 1 8.14409 0 8.14409
45 1 9.50144 1.35735 9.50144
46 1 8.14409 2.7147 5.42939
47 1 9.50144 4.07204 6.78674
48 1 5.42939 5.42939 0
49 1 6.78674 6.78674 1.35735
50 1 5.42939 8.14409 2.7147
51 1 6.78674 9.50144 4.07204
52 1 8.14409 5.42939 2.7147
53 1 9.50144 6.78674 4.07204
54 1 8.14409 8.14409 0
55 1 9.50144 9.50144 1.35735
56 1 5.42939 5.42939 5.42939
57 1 6.78674 6.78674 6.78674
58 1 5.42939 8.14409 8.14409
59 1 6.78674 9.50144 9.50144
60 1 8.14409 5.42939 8.14409
61 1 9.50144 6.78674 9.50144
62 1 8.14409 8.14409 5.42939
63 1 9.50144 9.50144 6.78674

Masses

1 28.0855